GENERAL INFO

Title: 000029875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.192617505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9016 1.7194 0.9479 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5272 -97.9326 -107.4681 -11.7486 -2.1839 2.9941

JOB |

Energies

Energy Value Units
SCF Done: -876.192601430 Eh
Zero-point correction 0.269007 Eh
Thermal correction to Energy 0.287420 Eh
Thermal correction to Enthalpy 0.288364 Eh
Thermal correction to Gibbs Free Energy 0.220323 Eh
Sum of electronic and zero-point Energies -875.923595 Eh
Sum of electronic and thermal Energies -875.905182 Eh
Sum of electronic and thermal Enthalpies -875.904237 Eh
Sum of electronic and thermal Free Energies -875.972278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -1.7551 0.3158 2.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3392 -95.1837 -108.3960 -13.2821 -0.0215 -0.3051

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